5-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2-(3-methylphenyl)pyrimidin-4-ol

• ChemBase编号: 364631
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(C(=O)N2CCC(c3n(cnn3)C)CC2)c(nc(nc1)c1cc(ccc1)C)O
• Canonical SMILES: Cc1cccc(c1)c1ncc(c(n1)O)C(=O)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C20H22N6O2/c1-13-4-3-5-15(10-13)17-21-11-16(19(27)23-17)20(28)26-8-6-14(7-9-26)18-24-22-12-25(18)2/h3-5,10-12,14H,6-9H2,1-2H3,(H,21,23,27)
• InChIKey: PHMVFVBPASBZHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2-(3-methylphenyl)pyrimidin-4-ol
• IUPAC传统名: 5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2-(3-methylphenyl)pyrimidin-4-ol
• 别名: 2-(3-methylphenyl)-5-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.782902
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5376406
• LogD (pH = 7.4): 2.5376291
• Log P: 2.537806
• 摩尔折射率: 118.6454 cm^3
• 极化性: 39.805256 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.52
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 3